Enhanced molecular dynamics performance with a programmable graphics processor

Details Enhanced molecular dynamics performance with a programmable graphics processor Enhanced molecular dynamics performance with a programmable graphics processor

2009-11-30

arxiv.org/abs/0911.5631v3

Computer Phys. Comm. 182 (2011) 926

Physics

Computational Physics

20 pages (v2: minor additions and changes; v3: corrected typos)

Scientific paper

10.1016/j.cpc.2010.12.029

Design considerations for molecular dynamics algorithms capable of taking advantage of the computational power of a graphics processing unit (GPU) are described. Accommodating the constraints of scalable streaming-multiprocessor hardware necessitates a reformulation of the underlying algorithm. Performance measurements demonstrate the considerable benefit and cost-effectiveness of such an approach, which produces a factor of 2.5 speed improvement over previous work for the case of the soft-sphere potential.

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